NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage program type subtype
284397 1ao4 cing 3-converted-DOCR STAR entry full


data_DOCR_restraints_with_modified_coordinates_PDB_code_1ao4

# This DOCR archive file contains, for PDB entry <1ao4>:
# 
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
# 
# In this file, the coordinates and NMR restraints share the same atom names,
# and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
# 
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
# 
# This file is generated at the BioMagResBank (BMRB) in collaboration with the 
# PDBe (formerly MSD) group at the European Bioinformatics Institute (EBI) and 
# the CMBI/IMM group at the Radboud University of Nijmegen.
# 
# Several software packages were used to produce this file:
# 
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
# 
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
# 
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
# 
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696. 
# 
# JF Doreleijers, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)




save_entry_information
    _Entry.Sf_category                  entry_information
    _Entry.Sf_framecode                 entry_information
    _Entry.ID                           rr_1ao4
    _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 1ao4"
    _Entry.NMR_STAR_version             3.1
    _Entry.Experimental_method          NMR
    _Entry.Experimental_method_subtype  solution
    _Entry.Details                      "Contains the remediated restraint lists and coordinates for PDB entry 1ao4"

save_


save_assembly
    _Assembly.Sf_category           assembly
    _Assembly.Sf_framecode          assembly
    _Assembly.Entry_ID              rr_1ao4
    _Assembly.ID                    1
    _Assembly.Name                  1ao4
    _Assembly.Number_of_components  4
    _Assembly.Organic_ligands       3
    _Assembly.Metal_ions            1
    _Assembly.Non_standard_bonds    no
    _Assembly.Paramagnetic          no
    _Assembly.Thiol_state           "not present"
    _Assembly.Molecular_mass        1379.3902

    loop_
       _Entity_assembly.ID
       _Entity_assembly.Entity_assembly_name
       _Entity_assembly.Entity_ID
       _Entity_assembly.Entity_label
       _Entity_assembly.Asym_ID
       _Entity_assembly.PDB_chain_ID
       _Entity_assembly.Experimental_data_reported
       _Entity_assembly.Physical_state
       _Entity_assembly.Conformational_isomer
       _Entity_assembly.Chemical_exchange_state
       _Entity_assembly.Magnetic_equivalence_group_code
       _Entity_assembly.Role
       _Entity_assembly.Details
       _Entity_assembly.Entry_ID
       _Entity_assembly.Assembly_ID

       1 "GUP 3FM"               1 $GUP_3FM               A . no . . . . . . rr_1ao4 1 
       2 "AGLYCON OF PEPLOMYCIN" 3 $AGLYCON_OF_PEPLOMYCIN B . no . . . . . . rr_1ao4 1 
       3 "COBALT III ION"        2 $COBALT__III__ION      C . no . . . . . . rr_1ao4 1 
       4 "HYDROGEN PEROXIDE"     4 $HYDROGEN_PEROXIDE     D . no . . . . . . rr_1ao4 1 
    stop_

save_


save_GUP_3FM
    _Entity.Sf_category                      entity
    _Entity.Sf_framecode                     GUP_3FM
    _Entity.Entry_ID                         rr_1ao4
    _Entity.ID                               1
    _Entity.Name                             GUP_3FM
    _Entity.Type                             non-polymer
    _Entity.Ambiguous_conformational_states  no
    _Entity.Ambiguous_chem_comp_sites        no
    _Entity.Nstd_chirality                   yes
    _Entity.Nstd_linkage                     no
    _Entity.Nonpolymer_comp_ID               GUP
    _Entity.Nonpolymer_comp_label            $chem_comp_GUP
    _Entity.Number_of_monomers               1
    _Entity.Paramagnetic                     no
    _Entity.Thiol_state                      "not present"
    _Entity.Parent_entity_ID                 1

    loop_
       _Entity_comp_index.ID
       _Entity_comp_index.Auth_seq_ID
       _Entity_comp_index.Comp_ID
       _Entity_comp_index.Comp_label
       _Entity_comp_index.Entry_ID
       _Entity_comp_index.Entity_ID

       1 . GUP . rr_1ao4 1 
    stop_

save_


save_COBALT__III__ION
    _Entity.Sf_category                      entity
    _Entity.Sf_framecode                     COBALT__III__ION
    _Entity.Entry_ID                         rr_1ao4
    _Entity.ID                               2
    _Entity.Name                             COBALT__III__ION
    _Entity.Type                             non-polymer
    _Entity.Ambiguous_conformational_states  no
    _Entity.Ambiguous_chem_comp_sites        no
    _Entity.Nstd_chirality                   yes
    _Entity.Nstd_linkage                     no
    _Entity.Nonpolymer_comp_ID               3CO
    _Entity.Nonpolymer_comp_label            $chem_comp_3CO
    _Entity.Number_of_monomers               1
    _Entity.Paramagnetic                     no
    _Entity.Thiol_state                      "not present"
    _Entity.Parent_entity_ID                 2

    loop_
       _Entity_comp_index.ID
       _Entity_comp_index.Auth_seq_ID
       _Entity_comp_index.Comp_ID
       _Entity_comp_index.Comp_label
       _Entity_comp_index.Entry_ID
       _Entity_comp_index.Entity_ID

       1 . 3CO . rr_1ao4 2 
    stop_

save_


save_AGLYCON_OF_PEPLOMYCIN
    _Entity.Sf_category                      entity
    _Entity.Sf_framecode                     AGLYCON_OF_PEPLOMYCIN
    _Entity.Entry_ID                         rr_1ao4
    _Entity.ID                               3
    _Entity.Name                             AGLYCON_OF_PEPLOMYCIN
    _Entity.Type                             non-polymer
    _Entity.Ambiguous_conformational_states  no
    _Entity.Ambiguous_chem_comp_sites        no
    _Entity.Nstd_chirality                   yes
    _Entity.Nstd_linkage                     no
    _Entity.Nonpolymer_comp_ID               PMY
    _Entity.Nonpolymer_comp_label            $chem_comp_PMY
    _Entity.Number_of_monomers               1
    _Entity.Paramagnetic                     no
    _Entity.Thiol_state                      "not present"
    _Entity.Parent_entity_ID                 3

    loop_
       _Entity_comp_index.ID
       _Entity_comp_index.Auth_seq_ID
       _Entity_comp_index.Comp_ID
       _Entity_comp_index.Comp_label
       _Entity_comp_index.Entry_ID
       _Entity_comp_index.Entity_ID

       1 . PMY . rr_1ao4 3 
    stop_

save_


save_HYDROGEN_PEROXIDE
    _Entity.Sf_category                      entity
    _Entity.Sf_framecode                     HYDROGEN_PEROXIDE
    _Entity.Entry_ID                         rr_1ao4
    _Entity.ID                               4
    _Entity.Name                             HYDROGEN_PEROXIDE
    _Entity.Type                             non-polymer
    _Entity.Ambiguous_conformational_states  no
    _Entity.Ambiguous_chem_comp_sites        no
    _Entity.Nstd_chirality                   yes
    _Entity.Nstd_linkage                     no
    _Entity.Nonpolymer_comp_ID               PEO
    _Entity.Nonpolymer_comp_label            $chem_comp_PEO
    _Entity.Number_of_monomers               1
    _Entity.Paramagnetic                     no
    _Entity.Thiol_state                      "not present"
    _Entity.Parent_entity_ID                 4

    loop_
       _Entity_comp_index.ID
       _Entity_comp_index.Auth_seq_ID
       _Entity_comp_index.Comp_ID
       _Entity_comp_index.Comp_label
       _Entity_comp_index.Entry_ID
       _Entity_comp_index.Entity_ID

       1 . PEO . rr_1ao4 4 
    stop_

save_


save_chem_comp_GUP
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_GUP
    _Chem_comp.Entry_ID        rr_1ao4
    _Chem_comp.ID              GUP
    _Chem_comp.Name            ALPHA-L-GULOPYRANOSIDE
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        GUP
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C6 H12 O6"
    _Chem_comp.Formula_weight  180.1572

save_


save_chem_comp_3CO
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_3CO
    _Chem_comp.Entry_ID        rr_1ao4
    _Chem_comp.ID              3CO
    _Chem_comp.Name            "COBALT (III) ION"
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        3CO
    _Chem_comp.Formal_charge   3
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         Co
    _Chem_comp.Formula_weight  58.9332

save_


save_chem_comp_PMY
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_PMY
    _Chem_comp.Entry_ID        rr_1ao4
    _Chem_comp.ID              PMY
    _Chem_comp.Name            "AGLYCON OF PEPLOMYCIN"
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        PMY
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        yes
    _Chem_comp.Formula         "C48 H67 N17 O10 S2"
    _Chem_comp.Formula_weight  1106.2852

save_


save_chem_comp_PEO
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_PEO
    _Chem_comp.Entry_ID        rr_1ao4
    _Chem_comp.ID              PEO
    _Chem_comp.Name            "HYDROGEN PEROXIDE"
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        PEO
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "H2 O2"
    _Chem_comp.Formula_weight  34.0146

save_


save_conformer_statistics
    _Conformer_stat_list.Sf_category                    conformer_statistics
    _Conformer_stat_list.Sf_framecode                   conformer_statistics
    _Conformer_stat_list.Entry_ID                       rr_1ao4
    _Conformer_stat_list.ID                             1
    _Conformer_stat_list.Conf_family_coord_set_ID       1
    _Conformer_stat_list.Conf_family_coord_set_label    $Original_constraints_and_structures
    _Conformer_stat_list.Conformer_submitted_total_num  1

save_


save_ensemble_of_conformers
    _Conformer_family_coord_set.Sf_category   conformer_family_coord_set
    _Conformer_family_coord_set.Sf_framecode  ensemble_of_conformers
    _Conformer_family_coord_set.Entry_ID      rr_1ao4
    _Conformer_family_coord_set.ID            1

    loop_
       _Conformer_family_refinement.Refine_method
       _Conformer_family_refinement.Refine_details
       _Conformer_family_refinement.Entry_ID
       _Conformer_family_refinement.Conformer_family_coord_set_ID

       1 . rr_1ao4 1 
    stop_

    loop_
       _Conformer_family_software.Software_ID
       _Conformer_family_software.Software_label
       _Conformer_family_software.Method_ID
       _Conformer_family_software.Method_label
       _Conformer_family_software.Entry_ID
       _Conformer_family_software.Conformer_family_coord_set_ID

       . . . . rr_1ao4 1 
    stop_

    loop_
       _Atom_site.Model_ID
       _Atom_site.Model_site_ID
       _Atom_site.ID
       _Atom_site.Assembly_atom_ID
       _Atom_site.Label_entity_assembly_ID
       _Atom_site.Label_entity_ID
       _Atom_site.Label_comp_index_ID
       _Atom_site.Label_comp_ID
       _Atom_site.Label_atom_ID
       _Atom_site.Type_symbol
       _Atom_site.Cartn_x
       _Atom_site.Cartn_y
       _Atom_site.Cartn_z
       _Atom_site.Cartn_x_esd
       _Atom_site.Cartn_y_esd
       _Atom_site.Cartn_z_esd
       _Atom_site.Occupancy
       _Atom_site.Occupancy_esd
       _Atom_site.Uncertainty
       _Atom_site.Ordered_flag
       _Atom_site.Footnote_ID
       _Atom_site.PDBX_label_asym_ID
       _Atom_site.PDBX_label_seq_ID
       _Atom_site.PDBX_label_comp_ID
       _Atom_site.PDBX_label_atom_ID
       _Atom_site.PDBX_formal_charge
       _Atom_site.PDBX_label_entity_ID
       _Atom_site.PDB_record_ID
       _Atom_site.PDB_atom_name
       _Atom_site.PDB_ins_code
       _Atom_site.PDB_model_num
       _Atom_site.PDB_residue_name
       _Atom_site.PDB_residue_no
       _Atom_site.PDB_strand_id
       _Atom_site.Auth_asym_ID
       _Atom_site.Auth_chain_ID
       _Atom_site.Auth_entity_assembly_ID
       _Atom_site.Auth_seq_ID
       _Atom_site.Auth_comp_ID
       _Atom_site.Auth_atom_ID
       _Atom_site.Auth_atom_name
       _Atom_site.Details
       _Atom_site.Entry_ID
       _Atom_site.Conformer_family_coord_set_ID

       1 .   1 . 1 1 1 GUP C1  C  18.191 -11.207 22.748 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C1  . . rr_1ao4 1 
       1 .   2 . 1 1 1 GUP C2  C  18.336 -10.766 24.197 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C2  . . rr_1ao4 1 
       1 .   3 . 1 1 1 GUP C3  C  18.897 -11.920 25.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C3  . . rr_1ao4 1 
       1 .   4 . 1 1 1 GUP C4  C  20.219 -12.429 24.434 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C4  . . rr_1ao4 1 
       1 .   5 . 1 1 1 GUP C5  C  19.950 -12.791 22.953 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C5  . . rr_1ao4 1 
       1 .   6 . 1 1 1 GUP C6  C  21.179 -13.193 22.164 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP C6  . . rr_1ao4 1 
       1 .   7 . 1 1 1 GUP H1  H  17.956 -10.330 22.168 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H1  . . rr_1ao4 1 
       1 .   8 . 1 1 1 GUP H2  H  18.901  -9.830 24.167 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H2  . . rr_1ao4 1 
       1 .   9 . 1 1 1 GUP H3  H  18.974 -11.527 26.075 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H3  . . rr_1ao4 1 
       1 .  10 . 1 1 1 GUP H4  H  20.607 -13.308 24.973 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H4  . . rr_1ao4 1 
       1 .  11 . 1 1 1 GUP H5  H  19.213 -13.596 22.878 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H5  . . rr_1ao4 1 
       1 .  12 . 1 1 1 GUP H61 H  21.627 -14.083 22.589 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H61 . . rr_1ao4 1 
       1 .  13 . 1 1 1 GUP H62 H  21.857 -12.339 22.181 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP H62 . . rr_1ao4 1 
       1 .  14 . 1 1 1 GUP HO3 H  17.527 -12.838 24.084 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO3 . . rr_1ao4 1 
       1 .  15 . 1 1 1 GUP HO4 H  21.460 -11.270 25.413 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO4 . . rr_1ao4 1 
       1 .  16 . 1 1 1 GUP HO6 H  20.390 -12.648 20.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP HO6 . . rr_1ao4 1 
       1 .  17 . 1 1 1 GUP O3  O  17.882 -12.931 24.975 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O3  . . rr_1ao4 1 
       1 .  18 . 1 1 1 GUP O4  O  21.174 -11.376 24.501 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O4  . . rr_1ao4 1 
       1 .  19 . 1 1 1 GUP O5  O  19.424 -11.677 22.256 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O5  . . rr_1ao4 1 
       1 .  20 . 1 1 1 GUP O6  O  20.780 -13.458 20.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 GUP O6  . . rr_1ao4 1 
       1 .  21 . 2 3 1 PMY C1  C  11.017 -13.640 26.189 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C1  . . rr_1ao4 1 
       1 .  22 . 2 3 1 PMY C10 C  12.176 -11.327 21.482 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C10 . . rr_1ao4 1 
       1 .  23 . 2 3 1 PMY C12 C  13.524 -10.980 20.940 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C12 . . rr_1ao4 1 
       1 .  24 . 2 3 1 PMY C13 C  15.903 -11.729 20.573 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C13 . . rr_1ao4 1 
       1 .  25 . 2 3 1 PMY C14 C  16.906 -12.608 21.318 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C14 . . rr_1ao4 1 
       1 .  26 . 2 3 1 PMY C2  C  12.057 -14.745 25.920 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C2  . . rr_1ao4 1 
       1 .  27 . 2 3 1 PMY C27 C  16.534 -14.047 21.440 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C27 . . rr_1ao4 1 
       1 .  28 . 2 3 1 PMY C28 C  17.301 -15.082 21.067 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C28 . . rr_1ao4 1 
       1 .  29 . 2 3 1 PMY C29 C  15.470 -15.863 21.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C29 . . rr_1ao4 1 
       1 .  30 . 2 3 1 PMY C3  C  13.005 -14.728 24.683 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C3  . . rr_1ao4 1 
       1 .  31 . 2 3 1 PMY C30 C  16.152 -12.125 19.113 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C30 . . rr_1ao4 1 
       1 .  32 . 2 3 1 PMY C31 C  15.554 -13.581 17.201 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C31 . . rr_1ao4 1 
       1 .  33 . 2 3 1 PMY C33 C  14.619 -14.791 17.052 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C33 . . rr_1ao4 1 
       1 .  34 . 2 3 1 PMY C34 C  14.928 -15.887 18.100 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C34 . . rr_1ao4 1 
       1 .  35 . 2 3 1 PMY C36 C  13.704 -16.792 18.254 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C36 . . rr_1ao4 1 
       1 .  36 . 2 3 1 PMY C37 C  12.298 -18.111 19.853 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C37 . . rr_1ao4 1 
       1 .  37 . 2 3 1 PMY C38 C  12.448 -18.460 21.342 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C38 . . rr_1ao4 1 
       1 .  38 . 2 3 1 PMY C4  C   9.064 -15.821 22.681 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C4  . . rr_1ao4 1 
       1 .  39 . 2 3 1 PMY C40 C  10.880 -17.604 19.595 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C40 . . rr_1ao4 1 
       1 .  40 . 2 3 1 PMY C41 C   9.210 -15.861 19.331 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C41 . . rr_1ao4 1 
       1 .  41 . 2 3 1 PMY C42 C   8.848 -15.900 17.855 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C42 . . rr_1ao4 1 
       1 .  42 . 2 3 1 PMY C43 C   9.578 -14.807 17.150 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C43 . . rr_1ao4 1 
       1 .  43 . 2 3 1 PMY C44 C  10.930 -13.196 15.858 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C44 . . rr_1ao4 1 
       1 .  44 . 2 3 1 PMY C45 C  10.117 -12.647 16.791 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C45 . . rr_1ao4 1 
       1 .  45 . 2 3 1 PMY C46 C  10.008 -11.336 17.078 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C46 . . rr_1ao4 1 
       1 .  46 . 2 3 1 PMY C47 C   9.469  -9.084 17.971 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C47 . . rr_1ao4 1 
       1 .  47 . 2 3 1 PMY C48 C  10.412  -9.108 16.993 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C48 . . rr_1ao4 1 
       1 .  48 . 2 3 1 PMY C49 C  11.090  -8.031 16.523 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C49 . . rr_1ao4 1 
       1 .  49 . 2 3 1 PMY C5  C  10.388 -15.631 23.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C5  . . rr_1ao4 1 
       1 .  50 . 2 3 1 PMY C51 C  11.586  -5.589 16.634 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C51 . . rr_1ao4 1 
       1 .  51 . 2 3 1 PMY C52 C  12.790  -5.267 17.544 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C52 . . rr_1ao4 1 
       1 .  52 . 2 3 1 PMY C53 C  14.011  -6.211 17.220 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C53 . . rr_1ao4 1 
       1 .  53 . 2 3 1 PMY C54 C  15.621  -5.019 15.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C54 . . rr_1ao4 1 
       1 .  54 . 2 3 1 PMY C56 C  15.563  -4.844 13.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C56 . . rr_1ao4 1 
       1 .  55 . 2 3 1 PMY C57 C  15.439  -5.961 13.088 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C57 . . rr_1ao4 1 
       1 .  56 . 2 3 1 PMY C58 C  15.384  -5.836 11.724 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C58 . . rr_1ao4 1 
       1 .  57 . 2 3 1 PMY C59 C  15.451  -4.604 11.147 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C59 . . rr_1ao4 1 
       1 .  58 . 2 3 1 PMY C6  C  11.307 -14.670 22.654 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C6  . . rr_1ao4 1 
       1 .  59 . 2 3 1 PMY C60 C  15.570  -3.492 11.924 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C60 . . rr_1ao4 1 
       1 .  60 . 2 3 1 PMY C61 C  15.626  -3.600 13.288 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C61 . . rr_1ao4 1 
       1 .  61 . 2 3 1 PMY C7  C  11.007 -13.202 22.345 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C7  . . rr_1ao4 1 
       1 .  62 . 2 3 1 PMY C8  C   9.884 -11.115 22.045 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C8  . . rr_1ao4 1 
       1 .  63 . 2 3 1 PMY C9  C  11.057 -10.544 21.563 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY C9  . . rr_1ao4 1 
       1 .  64 . 2 3 1 PMY CA  C  11.178  -9.084 21.181 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CA  . . rr_1ao4 1 
       1 .  65 . 2 3 1 PMY CB  C  15.210 -12.490 16.162 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CB  . . rr_1ao4 1 
       1 .  66 . 2 3 1 PMY CC  C  16.111 -16.789 17.611 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CC  . . rr_1ao4 1 
       1 .  67 . 2 3 1 PMY CD  C  13.596 -19.486 21.541 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CD  . . rr_1ao4 1 
       1 .  68 . 2 3 1 PMY CE  C  17.082  -5.412 15.823 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY CE  . . rr_1ao4 1 
       1 .  69 . 2 3 1 PMY H13 H  16.319 -10.756 20.866 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H13 . . rr_1ao4 1 
       1 .  70 . 2 3 1 PMY H14 H  17.854 -12.514 20.790 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H14 . . rr_1ao4 1 
       1 .  71 . 2 3 1 PMY H1E H   9.063 -14.869 19.739 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H1E . . rr_1ao4 1 
       1 .  72 . 2 3 1 PMY H1X H   8.541 -16.526 19.857 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H1X . . rr_1ao4 1 
       1 .  73 . 2 3 1 PMY H2  H  12.853 -14.455 26.625 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2  . . rr_1ao4 1 
       1 .  74 . 2 3 1 PMY H28 H  18.272 -15.020 20.618 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H28 . . rr_1ao4 1 
       1 .  75 . 2 3 1 PMY H29 H  14.689 -16.523 22.203 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H29 . . rr_1ao4 1 
       1 .  76 . 2 3 1 PMY H2E H   7.784 -15.732 17.762 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2E . . rr_1ao4 1 
       1 .  77 . 2 3 1 PMY H2X H   9.090 -16.882 17.470 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H2X . . rr_1ao4 1 
       1 .  78 . 2 3 1 PMY H31 H  16.586 -13.975 17.162 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H31 . . rr_1ao4 1 
       1 .  79 . 2 3 1 PMY H33 H  13.598 -14.440 17.205 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H33 . . rr_1ao4 1 
       1 .  80 . 2 3 1 PMY H34 H  15.063 -15.392 19.091 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H34 . . rr_1ao4 1 
       1 .  81 . 2 3 1 PMY H37 H  12.393 -19.038 19.291 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H37 . . rr_1ao4 1 
       1 .  82 . 2 3 1 PMY H38 H  11.463 -18.745 21.741 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H38 . . rr_1ao4 1 
       1 .  83 . 2 3 1 PMY H3E H  13.462 -15.657 24.893 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H3E . . rr_1ao4 1 
       1 .  84 . 2 3 1 PMY H3X H  13.723 -13.982 24.937 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H3X . . rr_1ao4 1 
       1 .  85 . 2 3 1 PMY H44 H  11.587 -12.642 15.214 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H44 . . rr_1ao4 1 
       1 .  86 . 2 3 1 PMY H47 H   9.078  -8.226 18.491 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H47 . . rr_1ao4 1 
       1 .  87 . 2 3 1 PMY H54 H  15.378  -4.105 15.969 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H54 . . rr_1ao4 1 
       1 .  88 . 2 3 1 PMY H57 H  15.375  -6.961 13.530 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H57 . . rr_1ao4 1 
       1 .  89 . 2 3 1 PMY H58 H  15.285  -6.694 11.065 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H58 . . rr_1ao4 1 
       1 .  90 . 2 3 1 PMY H59 H  15.406  -4.510 10.067 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H59 . . rr_1ao4 1 
       1 .  91 . 2 3 1 PMY H5E H  10.956 -16.565 23.422 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H5E . . rr_1ao4 1 
       1 .  92 . 2 3 1 PMY H5X H  10.199 -15.332 24.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H5X . . rr_1ao4 1 
       1 .  93 . 2 3 1 PMY H6  H  11.342 -15.209 21.711 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6  . . rr_1ao4 1 
       1 .  94 . 2 3 1 PMY H60 H  15.620  -2.530 11.427 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H60 . . rr_1ao4 1 
       1 .  95 . 2 3 1 PMY H61 H  15.716  -2.670 13.855 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H61 . . rr_1ao4 1 
       1 .  96 . 2 3 1 PMY H6E H  10.875  -4.772 16.705 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6E . . rr_1ao4 1 
       1 .  97 . 2 3 1 PMY H6X H  11.879  -5.677 15.596 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H6X . . rr_1ao4 1 
       1 .  98 . 2 3 1 PMY H7E H  12.365  -5.368 18.561 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H7E . . rr_1ao4 1 
       1 .  99 . 2 3 1 PMY H7X H  13.032  -4.203 17.462 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H7X . . rr_1ao4 1 
       1 . 100 . 2 3 1 PMY H8E H  13.545  -7.207 17.148 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H8E . . rr_1ao4 1 
       1 . 101 . 2 3 1 PMY H8X H  14.847  -6.227 17.947 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY H8X . . rr_1ao4 1 
       1 . 102 . 2 3 1 PMY HA1 H  10.336 -12.307 27.555 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HA1 . . rr_1ao4 1 
       1 . 103 . 2 3 1 PMY HA2 H  11.679 -13.257 28.112 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HA2 . . rr_1ao4 1 
       1 . 104 . 2 3 1 PMY HAA H  11.413  -8.998 20.120 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAA . . rr_1ao4 1 
       1 . 105 . 2 3 1 PMY HAB H  12.028  -8.679 21.736 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAB . . rr_1ao4 1 
       1 . 106 . 2 3 1 PMY HAC H  10.309  -8.484 21.431 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HAC . . rr_1ao4 1 
       1 . 107 . 2 3 1 PMY HB1 H  10.966 -16.499 25.745 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HB1 . . rr_1ao4 1 
       1 . 108 . 2 3 1 PMY HB2 H  12.359 -16.613 26.658 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HB2 . . rr_1ao4 1 
       1 . 109 . 2 3 1 PMY HBA H  15.261 -12.880 15.144 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBA . . rr_1ao4 1 
       1 . 110 . 2 3 1 PMY HBB H  15.908 -11.650 16.216 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBB . . rr_1ao4 1 
       1 . 111 . 2 3 1 PMY HBC H  14.207 -12.080 16.309 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HBC . . rr_1ao4 1 
       1 . 112 . 2 3 1 PMY HCA H  15.837 -17.269 16.665 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCA . . rr_1ao4 1 
       1 . 113 . 2 3 1 PMY HCB H  16.364 -17.611 18.286 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCB . . rr_1ao4 1 
       1 . 114 . 2 3 1 PMY HCC H  17.020 -16.221 17.401 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HCC . . rr_1ao4 1 
       1 . 115 . 2 3 1 PMY HD1 H   8.465 -14.003 23.329 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HD1 . . rr_1ao4 1 
       1 . 116 . 2 3 1 PMY HD2 H   7.326 -14.838 22.284 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HD2 . . rr_1ao4 1 
       1 . 117 . 2 3 1 PMY HDA H  13.420 -20.371 20.922 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDA . . rr_1ao4 1 
       1 . 118 . 2 3 1 PMY HDB H  13.687 -19.837 22.570 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDB . . rr_1ao4 1 
       1 . 119 . 2 3 1 PMY HDC H  14.559 -19.075 21.230 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HDC . . rr_1ao4 1 
       1 . 120 . 2 3 1 PMY HEA H  17.423  -6.330 15.335 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEA . . rr_1ao4 1 
       1 . 121 . 2 3 1 PMY HEB H  17.209  -5.548 16.900 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEB . . rr_1ao4 1 
       1 . 122 . 2 3 1 PMY HEC H  17.797  -4.636 15.521 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HEC . . rr_1ao4 1 
       1 . 123 . 2 3 1 PMY HF1 H   8.631  -9.474 21.889 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HF1 . . rr_1ao4 1 
       1 . 124 . 2 3 1 PMY HF2 H   7.896 -10.917 22.515 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HF2 . . rr_1ao4 1 
       1 . 125 . 2 3 1 PMY HNC H  12.901 -15.733 22.924 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNC . . rr_1ao4 1 
       1 . 126 . 2 3 1 PMY HNI H  16.998 -17.142 21.178 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNI . . rr_1ao4 1 
       1 . 127 . 2 3 1 PMY HNK H  14.555 -13.337 19.023 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNK . . rr_1ao4 1 
       1 . 128 . 2 3 1 PMY HNL H  13.945 -16.858 20.233 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNL . . rr_1ao4 1 
       1 . 129 . 2 3 1 PMY HNM H  11.281 -15.581 19.618 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNM . . rr_1ao4 1 
       1 . 130 . 2 3 1 PMY HNP H  10.300  -6.708 17.870 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNP . . rr_1ao4 1 
       1 . 131 . 2 3 1 PMY HNQ H  13.879  -6.206 15.139 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HNQ . . rr_1ao4 1 
       1 . 132 . 2 3 1 PMY HO2 H  14.074 -16.134 15.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HO2 . . rr_1ao4 1 
       1 . 133 . 2 3 1 PMY HO3 H  11.860 -16.780 21.904 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY HO3 . . rr_1ao4 1 
       1 . 134 . 2 3 1 PMY NA  N  11.020 -13.029 27.379 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NA  . . rr_1ao4 1 
       1 . 135 . 2 3 1 PMY NB  N  11.553 -16.043 26.428 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NB  . . rr_1ao4 1 
       1 . 136 . 2 3 1 PMY NC  N  12.684 -14.775 23.195 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NC  . . rr_1ao4 1 
       1 . 137 . 2 3 1 PMY ND  N   8.208 -14.805 22.767 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY ND  . . rr_1ao4 1 
       1 . 138 . 2 3 1 PMY NE  N   9.861 -12.457 22.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NE  . . rr_1ao4 1 
       1 . 139 . 2 3 1 PMY NF  N   8.713 -10.444 22.154 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NF  . . rr_1ao4 1 
       1 . 140 . 2 3 1 PMY NG  N  12.095 -12.583 21.891 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NG  . . rr_1ao4 1 
       1 . 141 . 2 3 1 PMY NH  N  14.507 -11.907 21.046 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NH  . . rr_1ao4 1 
       1 . 142 . 2 3 1 PMY NI  N  16.646 -16.210 21.351 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NI  . . rr_1ao4 1 
       1 . 143 . 2 3 1 PMY NJ  N  15.388 -14.527 21.941 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NJ  . . rr_1ao4 1 
       1 . 144 . 2 3 1 PMY NK  N  15.351 -13.013 18.525 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NK  . . rr_1ao4 1 
       1 . 145 . 2 3 1 PMY NL  N  13.375 -17.201 19.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NL  . . rr_1ao4 1 
       1 . 146 . 2 3 1 PMY NM  N  10.580 -16.298 19.533 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NM  . . rr_1ao4 1 
       1 . 147 . 2 3 1 PMY NN  N   9.388 -13.532 17.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NN  . . rr_1ao4 1 
       1 . 148 . 2 3 1 PMY NO  N  10.693 -10.336 16.502 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NO  . . rr_1ao4 1 
       1 . 149 . 2 3 1 PMY NP  N  10.909  -6.814 17.072 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NP  . . rr_1ao4 1 
       1 . 150 . 2 3 1 PMY NQ  N  14.580  -6.015 15.848 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY NQ  . . rr_1ao4 1 
       1 . 151 . 2 3 1 PMY O1  O  10.149 -13.356 25.371 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O1  . . rr_1ao4 1 
       1 . 152 . 2 3 1 PMY O12 O  13.720  -9.910 20.377 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O12 . . rr_1ao4 1 
       1 . 153 . 2 3 1 PMY O30 O  17.163 -11.721 18.550 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O30 . . rr_1ao4 1 
       1 . 154 . 2 3 1 PMY O36 O  13.090 -17.137 17.250 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O36 . . rr_1ao4 1 
       1 . 155 . 2 3 1 PMY O4  O   8.862 -16.860 22.066 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O4  . . rr_1ao4 1 
       1 . 156 . 2 3 1 PMY O40 O  10.005 -18.460 19.481 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O40 . . rr_1ao4 1 
       1 . 157 . 2 3 1 PMY O49 O  11.844  -8.170 15.561 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY O49 . . rr_1ao4 1 
       1 . 158 . 2 3 1 PMY OH1 O  17.142 -12.173 22.620 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH1 . . rr_1ao4 1 
       1 . 159 . 2 3 1 PMY OH2 O  14.681 -15.392 15.753 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH2 . . rr_1ao4 1 
       1 . 160 . 2 3 1 PMY OH3 O  12.698 -17.235 22.013 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY OH3 . . rr_1ao4 1 
       1 . 161 . 2 3 1 PMY S43 S  10.625 -14.719 16.032 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY S43 . . rr_1ao4 1 
       1 . 162 . 2 3 1 PMY S46 S   9.146 -10.636 18.152 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 PMY S46 . . rr_1ao4 1 
       1 . 163 . 3 2 1 3CO CO  Co 13.738 -13.464 22.038 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 3CO CO  . . rr_1ao4 1 
       1 . 164 . 4 4 1 PEO HO2 H  12.612 -12.682 19.378 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO HO2 . . rr_1ao4 1 
       1 . 165 . 4 4 1 PEO O1  O  13.150 -14.394 20.378 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO O1  . . rr_1ao4 1 
       1 . 166 . 4 4 1 PEO O2  O  12.393 -13.615 19.400 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 5 PEO O2  . . rr_1ao4 1 
    stop_

save_


save_global_Org_file_characteristics
    _Constraint_stat_list.Sf_framecode  global_Org_file_characteristics
    _Constraint_stat_list.Sf_category   constraint_statistics
    _Constraint_stat_list.Entry_ID      rr_1ao4
    _Constraint_stat_list.ID            1

    loop_
       _Constraint_file.ID
       _Constraint_file.Constraint_filename
       _Constraint_file.Software_ID
       _Constraint_file.Software_label
       _Constraint_file.Software_name
       _Constraint_file.Block_ID
       _Constraint_file.Constraint_type
       _Constraint_file.Constraint_subtype
       _Constraint_file.Constraint_subsubtype
       _Constraint_file.Constraint_number
       _Constraint_file.Entry_ID
       _Constraint_file.Constraint_stat_list_ID

       1 1ao4.mr . . "MR format" 1  comment               "Not applicable" "Not applicable" 0 rr_1ao4 1 
       1 1ao4.mr . .  unknown    2  distance               NOE              ambi            0 rr_1ao4 1 
       1 1ao4.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1ao4 1 
    stop_

save_


save_MR_file_comment_1
    _Org_constr_file_comment.Sf_framecode        MR_file_comment_1
    _Org_constr_file_comment.Sf_category         org_constr_file_comment
    _Org_constr_file_comment.Entry_ID            rr_1ao4
    _Org_constr_file_comment.ID                  1
    _Org_constr_file_comment.Constraint_file_ID  1
    _Org_constr_file_comment.Block_ID            1
    _Org_constr_file_comment.Details             "Generated by Wattos"
    _Org_constr_file_comment.Comment             "*HEADER INHIBITOR 16-JUL-97 1AO4 *TITLE COBALT(III)-PEPLOMYCIN COMPLEX DETERMINED BY NMR STUDIES *KEYWDS ANTICANCER DRUGS, PEPLOMYCIN, PEPLEOMYCIN, BLEOMYCIN, DNA, *KEYWDS 2 TWO-DIMENSIONAL NMR, SOLUTION STRUCTURES *EXPDTA NMR *AUTHOR J.CACERES-CORTES, H.SUGIYAMA, K.IKUDOME, I.SAITO, A.H.- *AUTHOR 2 J.WANG *REVDAT 1 30-JUL-99 1AO4 0 "

save_



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